CAS 73852-19-4 3,5-Bis-trifluoromethylphenylboronic acid (HCID 156265)

Names & identifiers

Preferred name: 3,5-Bis-trifluoromethylphenylboronic acid
IUPAC: [3,5-bis(trifluoromethyl)phenyl]boronic acid
English name: 3,5-Bis(trifluoromethyl)benzeneboronic acid
Molecular formula: C8H5BF6O2
Molecular weight: 257.93

Names & synonyms

73852-19-4(3,5-Bis(trifluoromethyl)phenyl)boronic acid[3,5-bis(trifluoromethyl)phenyl]boronic acidBtfpba3,5-Bis-trifluoromethylphenylboronic acidDTXSID00224421RefChem:91393DTXCID00146912642-864-73,5-Bis(trifluoromethyl)phenylboronic acid3,5-Bis(trifluoromethyl)benzeneboronic AcidMFCD00051850

Show more names

AKOS BRN-0072RARECHEM AH PB 00293,5-BIS(TRIFLUOROMETHYL)PHENYLBORONIC3,5-Bis(trifluoroMethyl)benzeneboronic5-Bis(trifluoroMethyl)phenylboronic acid3,5-Bis(trifloroMethyl)phenylboronic acid3,5--TrifluoroMethyl benzene boronic acid

3,5-DI(TRIFLUOROMETHYL)PHENYLBORONIC ACIDBoronic acid, [3,5-bis(trifluoromethyl)phenyl]-3,5-DI(TRIFLUOROMETHYL)BENZENEBORONIC ACIDAB021483,5-di(trifluoromethyl)-phenylboronic acid3,5-bis-trifluoromethyl-phenyl boronic acid3,5-BIS(TRIFLUOROMETHYL)PHENYLBOROIC ACIDBoronic acid, (3,5-bis(trifluoromethyl)phenyl)-

Database identifiers

CAS: 73852-19-4
PubChem CID: 156265
DTXSID: DTXSID00224421
ChEMBL: CHEMBL280087
EC Number: 642-864-7
Nikkaji: J381.360F

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 242

Physicochemical properties

Melting point: 217 · 217-220 °C (lit.)
Boiling point: 248.1 · 248.1±50.0 °C(Predicted)
Density: 1.5 · 1.50±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Crystals or Powder
pka: 6.57 · 6.57±0.10(Predicted)
color: White to light yellow
BRN: 7379990 · 7379990
InChI: InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17/h1-3,16-17H
InChIKey: BPTABBGLHGBJQR-UHFFFAOYSA-N
SMILES: B(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(O)O
CAS DataBase Reference: 73852 · 73852-19-4(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · 3
TSCA: No
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 11 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: No
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 2 items

Usessuzuki reaction

UsesReactant involved in the synthesis of:Methylene-arylbutenones via carbonylative arylation of allenols4-aminoquinoline analogs via Ullman / Suzuki / Negishi couplingPrimary amino acid derivatives with anticonvulsant activityAlkyl arylcarbamates via Cu-catalyzed coupling with potassium cyanateAryl-substituted succinimides and cyclic ketones by asymmetric conjugate additionAxially chiral dicarboxylic acids for asymmetric Mannich-type reactions